(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one

C18H18Cl2N2O — CID 20734274

IUPAC(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C/N=N/c2ccc(Cl)cc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H18Cl2N2O/c1-11-7-12(8-14(17(11)23)18(2,3)4)10-21-22-16-6-5-13(19)9-15(16)20/h5-10H,1-4H3/b12-10-,22-21+
InChIKeyQAKAOIIPIKKKHD-XOIIDBLJSA-N
MW349.26 g/mol
LogP6.46
Rot. Bonds2

About (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one

(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 20734274) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
PubChem CID20734274
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C/N=N/c2ccc(Cl)cc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H18Cl2N2O/c1-11-7-12(8-14(17(11)23)18(2,3)4)10-21-22-16-6-5-13(19)9-15(16)20/h5-10H,1-4H3/b12-10-,22-21+
InChIKeyQAKAOIIPIKKKHD-XOIIDBLJSA-N
XLogP6.46
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[[[4-chloro-2-[5-chloro-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013487
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 13007847
2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013345
4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20734291
2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704984
4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
CID 121370129
2,6-ditert-butyl-4-[[[4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013430
2-[[(2,4-dichlorophenyl)diazenyl]methylidene]cyclohexane-1,3-dione
CID 129144824
4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 59906357
4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 142981119
2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 157086611
sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
CID 23702673

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one (CID 20734274) is (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=C/N=N/c2ccc(Cl)cc2Cl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is QAKAOIIPIKKKHD-XOIIDBLJSA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-11-7-12(8-14(17(11)23)18(2,3)4)10-21-22-16-6-5-13(19)9-15(16)20/h5-10H,1-4H3/b12-10-,22-21+.
What are the key properties of (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 349.26 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).